
 CHEMBL406000

156162  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL406000

>  <PubChem CID>
44290734

>  <Formula>
C60H74N12O10

>  <Molecular Weight>
1123.326000

>  <IUPAC Name>
2-[(3R,6S,9R,12R,15R,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)N(CCCC(=O)NCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)CC(=O)N)CC7=CC=CC=C7)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](C(=O)N(CCCC(=O)NCCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)CC(=O)N)CC7=CC=CC=C7)O

>  <InChI Std. ID>
InChI=1S/C60H74N12O10/c1-37(73)54-59(81)70-50(31-39-18-6-3-7-19-39)60(82)72(36-51(62)74)29-15-26-52(75)63-28-14-25-53(76)66-47(30-38-16-4-2-5-17-38)56(78)68-49(33-41-35-65-45-23-11-9-21-43(41)45)58(80)69-48(32-40-34-64-44-22-10-8-20-42(40)44)57(79)67-46(55(77)71-54)24-12-13-27-61/h2-11,16-23,34-35,37,46-50,54,64-65,73H,12-15,24-33,36,61H2,1H3,(H2,62,74)(H,63,75)(H,66,76)(H,67,79)(H,68,78)(H,69,80)(H,70,81)(H,71,77)/t37-,46-,47+,48-,49-,50-,54+/m1/s1

>  <InChI Key>
ABFNTRQPWNXUHA-UBKPHHHOSA-N

